2,3,6-trifluoro-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 335924
• 分子式: C26H20F3N3O3
• 平均质量: 479.4505096
• 单一同位素质量: 479.14567618
• SMILES: n1c(oc(c1CNC(=O)c1c(c(ccc1F)F)F)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C26H20F3N3O3/c1-15-21(14-30-25(34)23-19(27)11-12-20(28)24(23)29)32-26(35-15)17-7-9-18(10-8-17)31-22(33)13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,30,34)(H,31,33)
• InChIKey: CNIMUEFVYSRUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 2,3,6-trifluoro-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.971407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.51988
• LogD (pH = 7.4): 4.519783
• Log P: 4.519886
• 摩尔折射率: 135.3183 cm^3
• 极化性: 46.164257 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -8.17
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7